{3-[(2,4-difluorophenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 403919
• 分子式: C23H25F2NO3
• 平均质量: 401.4463064
• 单一同位素质量: 401.18025011
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2NO3/c1-2-11-29-20-6-3-5-17(12-20)22(28)26-10-4-9-23(15-26,16-27)14-18-7-8-19(24)13-21(18)25/h2-3,5-8,12-13,27H,1,4,9-11,14-16H2
• InChIKey: UIYHDVQGVUAPBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}methanol
• 别名: [1-[3-(allyloxy)benzoyl]-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0211616
• LogD (pH = 7.4): 4.021162
• Log P: 4.021162
• 摩尔折射率: 108.4709 cm^3
• 极化性: 40.84256 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.22
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7